GENERAL INFO

Title: /vacuum/complexes pme3oso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 O 3 Os 1 P 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -776.760920899 Eh
Zero-point correction 0.123130 Eh
Thermal correction to Energy 0.135571 Eh
Thermal correction to Enthalpy 0.136515 Eh
Thermal correction to Gibbs Free Energy 0.083202 Eh
Sum of electronic and zero-point Energies -776.637790 Eh
Sum of electronic and thermal Energies -776.625350 Eh
Sum of electronic and thermal Enthalpies -776.624406 Eh
Sum of electronic and thermal Free Energies -776.677719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6971 -0.0001 -0.0005 10.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1998 -55.8317 -55.8424 0.0130 -0.0017 -0.0028

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